# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:21:50 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6LV  6LV  5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine  ligand  42  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6LV
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6LV  N1    N  NH2   0  -0.850   4.8923   2.9708  -0.1501
 6LV  C2    C  CR5   0   0.514   3.9989   1.9569  -0.0680
 6LV  N8    N  N     0  -0.328   2.6921   2.1520  -0.0479
 6LV  N9    N  N     0  -0.426   2.2204   0.8878  -0.0305
 6LV  C4    C  CR56  0   0.575   3.2531   0.0051  -0.0337
 6LV  N3    N  N     0  -0.505   4.3914   0.6571  -0.0577
 6LV  C10   C  CR6   0   0.505   0.9040   0.5158  -0.0084
 6LV  N11   N  N     0  -0.452   0.5811  -0.7275   0.0092
 6LV  C12   C  CR66  0   0.211   1.5590  -1.6901   0.0072
 6LV  C13   C  CR16  0  -0.306   1.1753  -3.0406   0.0272
 6LV  C14   C  CR16  0  -0.242   2.1295  -4.0314   0.0261
 6LV  C7    C  CR16  0  -0.259   3.4956  -3.7119   0.0050
 6LV  C6    C  CR16  0  -0.296   3.8972  -2.3973  -0.0151
 6LV  C5    C  CR66  0  -0.029   2.9337  -1.3808  -0.0142
 6LV  C15   C  CH2   0  -0.640  -0.1031   1.6219  -0.0023
 6LV  C16   C  CR6   0   0.185  -1.5190   1.1233  -0.0070
 6LV  C23   C  CR16  0  -0.426  -2.1737   0.8920   1.1934
 6LV  C22   C  CR6   0   0.430  -3.4885   0.4331   1.1864
 6LV  O24   O  O2    0  -0.474  -4.0552   0.2392   2.3921
 6LV  C25   C  CH3   0  -0.439  -5.4018  -0.1853   2.4550
 6LV  C21   C  CR16  0  -0.545  -4.1523   0.2028  -0.0183
 6LV  C18   C  CR6   0   0.430  -3.4824   0.4446  -1.2172
 6LV  C17   C  CR16  0  -0.426  -2.1668   0.9017  -1.2129
 6LV  O19   O  O2    0  -0.475  -4.0430   0.2639  -2.4278
 6LV  C20   C  CH3   0  -0.439  -5.3917  -0.1535  -2.5019
 6LV  H11   H  HNH2  0   0.395   4.5628   3.8845   0.1149
 6LV  H12   H  HNH2  0   0.396   5.8248   2.7649   0.1678
 6LV  H151  H  HCH2  0   0.300   0.0825   2.2512   0.8732
 6LV  H152  H  HCH2  0   0.299   0.0832   2.2653  -0.8669
 6LV  H13   H  HCR6  0   0.267   0.1201  -3.2802   0.0439
 6LV  H14   H  HCR6  0   0.269   1.8249  -5.0696   0.0423
 6LV  H7    H  HCR6  0   0.269   4.2331  -4.5028   0.0049
 6LV  H6    H  HCR6  0   0.266   4.9483  -2.1400  -0.0322
 6LV  H23   H  HCR6  0   0.253  -1.6751   1.0710   2.1384
 6LV  H17   H  HCR6  0   0.253  -1.6632   1.0900  -2.1533
 6LV  H21   H  HCR6  0   0.301  -5.1717  -0.1556  -0.0228
 6LV  H251  H  HCH3  0   0.261  -5.6523  -0.2602   3.5103
 6LV  H252  H  HCH3  0   0.229  -6.0782   0.5327   1.9838
 6LV  H253  H  HCH3  0   0.229  -5.5472  -1.1641   1.9903
 6LV  H201  H  HCH3  0   0.261  -5.6375  -0.2152  -3.5593
 6LV  H202  H  HCH3  0   0.229  -5.5436  -1.1368  -2.0493
 6LV  H203  H  HCH3  0   0.229  -6.0672   0.5621  -2.0259

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6LV  N1   C2    single    1.354  0.020  1.354
 6LV  C2   N8    aromatic  1.321  0.020  1.321
 6LV  C2   N3    aromatic  1.358  0.020  1.358
 6LV  N8   N9    aromatic  1.349  0.020  1.349
 6LV  N9   C4    aromatic  1.359  0.020  1.359
 6LV  N9   C10   aromatic  1.368  0.020  1.368
 6LV  C4   N3    aromatic  1.312  0.020  1.312
 6LV  C4   C5    aromatic  1.422  0.020  1.422
 6LV  C10  N11   aromatic  1.285  0.020  1.285
 6LV  C10  C15   single    1.496  0.020  1.496
 6LV  N11  C12   aromatic  1.372  0.020  1.372
 6LV  C12  C13   aromatic  1.404  0.020  1.404
 6LV  C12  C5    aromatic  1.409  0.020  1.409
 6LV  C13  C14   aromatic  1.376  0.020  1.376
 6LV  C14  C7    aromatic  1.403  0.020  1.403
 6LV  C7   C6    aromatic  1.375  0.020  1.375
 6LV  C6   C5    aromatic  1.401  0.020  1.401
 6LV  C15  C16   single    1.501  0.020  1.501
 6LV  C16  C23   aromatic  1.387  0.020  1.387
 6LV  C16  C17   aromatic  1.387  0.020  1.387
 6LV  C23  C22   aromatic  1.393  0.020  1.393
 6LV  C22  O24   single    1.346  0.020  1.346
 6LV  C22  C21   aromatic  1.395  0.020  1.395
 6LV  O24  C25   single    1.413  0.020  1.413
 6LV  C21  C18   aromatic  1.394  0.020  1.394
 6LV  C18  C17   aromatic  1.393  0.020  1.393
 6LV  C18  O19   single    1.346  0.020  1.346
 6LV  O19  C20   single    1.414  0.020  1.414
 6LV  N1   H11   single    0.890  0.020  1.040
 6LV  N1   H12   single    0.890  0.020  1.040
 6LV  C15  H151  single    0.970  0.020  1.090
 6LV  C15  H152  single    0.970  0.020  1.090
 6LV  C13  H13   single    0.930  0.020  1.080
 6LV  C14  H14   single    0.930  0.020  1.080
 6LV  C7   H7    single    0.930  0.020  1.080
 6LV  C6   H6    single    0.930  0.020  1.080
 6LV  C23  H23   single    0.930  0.020  1.080
 6LV  C17  H17   single    0.930  0.020  1.080
 6LV  C21  H21   single    0.930  0.020  1.080
 6LV  C25  H251  single    0.970  0.020  1.090
 6LV  C25  H252  single    0.970  0.020  1.090
 6LV  C25  H253  single    0.970  0.020  1.090
 6LV  C20  H201  single    0.970  0.020  1.090
 6LV  C20  H202  single    0.970  0.020  1.090
 6LV  C20  H203  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6LV  H12   N1   H11   113.94  3.000
 6LV  H12   N1   C2    116.05  3.000
 6LV  H11   N1   C2    116.60  3.000
 6LV  N3    C2   N8    115.28  3.000
 6LV  N3    C2   N1    121.77  3.000
 6LV  N8    C2   N1    122.89  3.000
 6LV  N9    N8   C2    101.98  3.000
 6LV  C10   N9   C4    123.70  3.000
 6LV  C10   N9   N8    126.25  3.000
 6LV  C4    N9   N8    110.05  3.000
 6LV  C5    C4   N3    132.79  3.000
 6LV  C5    C4   N9    117.54  3.000
 6LV  N3    C4   N9    109.67  3.000
 6LV  C4    N3   C2    103.01  3.000
 6LV  C15   C10  N11   123.12  3.000
 6LV  C15   C10  N9    116.54  3.000
 6LV  N11   C10  N9    120.35  3.000
 6LV  C12   N11  C10   119.99  3.000
 6LV  C5    C12  C13   118.55  3.000
 6LV  C5    C12  N11   122.77  3.000
 6LV  C13   C12  N11   118.68  3.000
 6LV  H13   C13  C14   121.12  3.000
 6LV  H13   C13  C12   118.67  3.000
 6LV  C14   C13  C12   120.21  3.000
 6LV  H14   C14  C7    119.52  3.000
 6LV  H14   C14  C13   119.72  3.000
 6LV  C7    C14  C13   120.76  3.000
 6LV  H7    C7   C6    120.01  3.000
 6LV  H7    C7   C14   119.84  3.000
 6LV  C6    C7   C14   120.16  3.000
 6LV  H6    C6   C5    119.71  3.000
 6LV  H6    C6   C7    120.75  3.000
 6LV  C5    C6   C7    119.54  3.000
 6LV  C6    C5   C12   120.79  3.000
 6LV  C6    C5   C4    123.55  3.000
 6LV  C12   C5   C4    115.66  3.000
 6LV  H152  C15  H151  105.38  3.000
 6LV  H152  C15  C16   110.71  3.000
 6LV  H151  C15  C16   110.71  3.000
 6LV  H152  C15  C10   108.48  3.000
 6LV  H151  C15  C10   108.33  3.000
 6LV  C16   C15  C10   112.92  3.000
 6LV  C17   C16  C23   120.37  3.000
 6LV  C17   C16  C15   119.76  3.000
 6LV  C23   C16  C15   119.87  3.000
 6LV  H23   C23  C22   119.56  3.000
 6LV  H23   C23  C16   120.68  3.000
 6LV  C22   C23  C16   119.76  3.000
 6LV  C21   C22  O24   123.34  3.000
 6LV  C21   C22  C23   120.54  3.000
 6LV  O24   C22  C23   116.13  3.000
 6LV  C25   O24  C22   118.95  3.000
 6LV  H253  C25  H252  108.81  3.000
 6LV  H253  C25  H251  108.68  3.000
 6LV  H252  C25  H251  108.72  3.000
 6LV  H253  C25  O24   112.13  3.000
 6LV  H252  C25  O24   111.91  3.000
 6LV  H251  C25  O24   106.46  3.000
 6LV  H21   C21  C18   120.47  3.000
 6LV  H21   C21  C22   120.49  3.000
 6LV  C18   C21  C22   119.04  3.000
 6LV  O19   C18  C17   116.12  3.000
 6LV  O19   C18  C21   123.35  3.000
 6LV  C17   C18  C21   120.53  3.000
 6LV  H17   C17  C18   119.57  3.000
 6LV  H17   C17  C16   120.67  3.000
 6LV  C18   C17  C16   119.76  3.000
 6LV  C20   O19  C18   118.95  3.000
 6LV  H203  C20  H202  108.82  3.000
 6LV  H203  C20  H201  108.72  3.000
 6LV  H202  C20  H201  108.68  3.000
 6LV  H203  C20  O19   111.93  3.000
 6LV  H202  C20  O19   112.12  3.000
 6LV  H201  C20  O19   106.46  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6LV  CONST_01  C4    N9   N8   C2      0.00   0.0  0
 6LV  CONST_02  C10   N9   N8   C2    180.00   0.0  0
 6LV  CONST_03  N9    C4   N3   C2      0.00   0.0  0
 6LV  CONST_04  C5    C4   N3   C2    180.00   0.0  0
 6LV  CONST_05  C4    N3   C2   N8      0.00   0.0  0
 6LV  CONST_06  N3    C4   N9   N8      0.00   0.0  0
 6LV  CONST_07  C5    C4   N9   N8    180.00   0.0  0
 6LV  CONST_08  N11   C10  N9   N8    180.00   0.0  0
 6LV  CONST_09  N3    C2   N8   N9      0.00   0.0  0
 6LV  CONST_10  C12   C5   C4   N9      0.00   0.0  0
 6LV  CONST_11  C6    C5   C4   N9    180.00   0.0  0
 6LV  CONST_12  C12   N11  C10  N9      0.00   0.0  0
 6LV  CONST_13  N11   C10  N9   C4      0.00   0.0  0
 6LV  CONST_14  N11   C12  C5   C4      0.00   0.0  0
 6LV  CONST_15  C13   C12  C5   C4    180.00   0.0  0
 6LV  CONST_16  C7    C6   C5   C4    180.00   0.0  0
 6LV  CONST_17  C10   N9   C4   N3    180.00   0.0  0
 6LV  CONST_18  C12   C5   C4   N3    180.00   0.0  0
 6LV  CONST_19  C6    C5   C4   N3      0.00   0.0  0
 6LV  CONST_20  C5    C4   N9   C10     0.00   0.0  0
 6LV  CONST_21  C13   C12  N11  C10   180.00   0.0  0
 6LV  CONST_22  C5    C12  N11  C10     0.00   0.0  0
 6LV  CONST_23  C14   C13  C12  N11   180.00   0.0  0
 6LV  CONST_24  C6    C5   C12  N11   180.00   0.0  0
 6LV  CONST_25  C7    C14  C13  C12     0.00   0.0  0
 6LV  CONST_26  C7    C6   C5   C12     0.00   0.0  0
 6LV  CONST_27  C6    C5   C12  C13     0.00   0.0  0
 6LV  CONST_28  C6    C7   C14  C13     0.00   0.0  0
 6LV  CONST_29  C5    C12  C13  C14     0.00   0.0  0
 6LV  CONST_30  C5    C6   C7   C14     0.00   0.0  0
 6LV  CONST_31  C21   C22  C23  C16     0.00   0.0  0
 6LV  CONST_32  C21   C18  C17  C16     0.00   0.0  0
 6LV  CONST_33  C18   C17  C16  C23     0.00   0.0  0
 6LV  CONST_34  C18   C21  C22  C23     0.00   0.0  0
 6LV  CONST_35  C17   C16  C23  C22     0.00   0.0  0
 6LV  CONST_36  C17   C18  C21  C22     0.00   0.0  0
 6LV  CONST_37  N9    N8   C2   N1    180.00   0.0  0
 6LV  CONST_38  C4    N3   C2   N1    180.00   0.0  0
 6LV  CONST_39  C15   C10  N9   N8      0.00   0.0  0
 6LV  CONST_40  C15   C10  N9   C4    180.00   0.0  0
 6LV  CONST_41  C15   C10  N11  C12   180.00   0.0  0
 6LV  CONST_42  C22   C23  C16  C15   180.00   0.0  0
 6LV  CONST_43  C18   C17  C16  C15   180.00   0.0  0
 6LV  CONST_44  O24   C22  C23  C16   180.00   0.0  0
 6LV  CONST_45  O19   C18  C17  C16   180.00   0.0  0
 6LV  CONST_46  O19   C18  C21  C22   180.00   0.0  0
 6LV  CONST_47  C18   C21  C22  O24   180.00   0.0  0
 6LV  CONST_48  H6    C6   C5   C4      0.00   0.0  0
 6LV  CONST_49  H13   C13  C12  N11     0.00   0.0  0
 6LV  CONST_50  H14   C14  C13  C12   180.00   0.0  0
 6LV  CONST_51  H7    C7   C14  C13   180.00   0.0  0
 6LV  CONST_52  H17   C17  C16  C23   180.00   0.0  0
 6LV  CONST_53  H21   C21  C22  C23   180.00   0.0  0
 6LV  CONST_54  H23   C23  C22  C21   180.00   0.0  0
 6LV  Var_01    C16   C15  C10  N9    178.79  30.0  2
 6LV  Var_02    C23   C16  C15  C10    90.30  30.0  2
 6LV  Var_03    C21   C22  O24  C25    -1.74  30.0  3
 6LV  Var_04    H251  C25  O24  C22  -179.08  30.0  3
 6LV  Var_05    H201  C20  O19  C18   178.91  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6LV  plan-1  C15  0.020
 6LV  plan-1  C16  0.020
 6LV  plan-1  C23  0.020
 6LV  plan-1  C22  0.020
 6LV  plan-1  O24  0.020
 6LV  plan-1  C21  0.020
 6LV  plan-1  C18  0.020
 6LV  plan-1  C17  0.020
 6LV  plan-1  O19  0.020
 6LV  plan-1  H23  0.020
 6LV  plan-1  H17  0.020
 6LV  plan-1  H21  0.020
 6LV  plan-2  N1   0.020
 6LV  plan-2  C2   0.020
 6LV  plan-2  N8   0.020
 6LV  plan-2  N9   0.020
 6LV  plan-2  C4   0.020
 6LV  plan-2  N3   0.020
 6LV  plan-2  C10  0.020
 6LV  plan-2  N11  0.020
 6LV  plan-2  C12  0.020
 6LV  plan-2  C13  0.020
 6LV  plan-2  C14  0.020
 6LV  plan-2  C7   0.020
 6LV  plan-2  C6   0.020
 6LV  plan-2  C5   0.020
 6LV  plan-2  C15  0.020
 6LV  plan-2  H13  0.020
 6LV  plan-2  H14  0.020
 6LV  plan-2  H7   0.020
 6LV  plan-2  H6   0.020
 6LV  plan-3  N1   0.020
 6LV  plan-3  C2   0.020
 6LV  plan-3  H11  0.020
 6LV  plan-3  H12  0.020

